methyl 3-methylsulfonylprop-2-enoate

C5H8O4S — CID 547876

IUPACmethyl 3-methylsulfonylprop-2-enoate
SMILESCOC(=O)C=CS(C)(=O)=O
InChIInChI=1S/C5H8O4S/c1-9-5(6)3-4-10(2,7)8/h3-4H,1-2H3
InChIKeyQCKCVRXPVXOUMD-UHFFFAOYSA-N
MW164.18 g/mol
LogP-0.28
Rot. Bonds2

About methyl 3-methylsulfonylprop-2-enoate

methyl 3-methylsulfonylprop-2-enoate (PubChem CID 547876) has the molecular formula C5H8O4S and a molecular weight of 164.18 g/mol. Its IUPAC name is methyl 3-methylsulfonylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methylsulfonylprop-2-enoate
PubChem CID547876
Molecular FormulaC5H8O4S
Molecular Weight164.18 g/mol
Exact Mass164.01
IUPAC Namemethyl 3-methylsulfonylprop-2-enoate
SMILESCOC(=O)C=CS(C)(=O)=O
InChIInChI=1S/C5H8O4S/c1-9-5(6)3-4-10(2,7)8/h3-4H,1-2H3
InChIKeyQCKCVRXPVXOUMD-UHFFFAOYSA-N
XLogP-0.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfonylprop-2-enoate?
The IUPAC name of methyl 3-methylsulfonylprop-2-enoate (CID 547876) is methyl 3-methylsulfonylprop-2-enoate.
What is the SMILES notation for methyl 3-methylsulfonylprop-2-enoate?
The canonical SMILES for methyl 3-methylsulfonylprop-2-enoate is COC(=O)C=CS(C)(=O)=O.
What is the InChIKey of methyl 3-methylsulfonylprop-2-enoate?
The InChIKey is QCKCVRXPVXOUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4S/c1-9-5(6)3-4-10(2,7)8/h3-4H,1-2H3.
What are the key properties of methyl 3-methylsulfonylprop-2-enoate?
methyl 3-methylsulfonylprop-2-enoate has a molecular weight of 164.18 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfonylprop-2-enoate is sourced from PubChem (CID 547876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).